4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile

C17H16N6O — CID 124621750

IUPAC4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile
SMILESC[C@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1nnnn1C
InChIInChI=1S/C17H16N6O/c1-12(17-20-21-22-23(17)2)19-14-5-9-16(10-6-14)24-15-7-3-13(11-18)4-8-15/h3-10,12,19H,1-2H3/t12-/m0/s1
InChIKeyYEEVGINQUXEDLD-LBPRGKRZSA-N
MW320.36 g/mol
LogP3.05
Rot. Bonds5

About 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile

4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile (PubChem CID 124621750) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile
PubChem CID124621750
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile
SMILESC[C@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1nnnn1C
InChIInChI=1S/C17H16N6O/c1-12(17-20-21-22-23(17)2)19-14-5-9-16(10-6-14)24-15-7-3-13(11-18)4-8-15/h3-10,12,19H,1-2H3/t12-/m0/s1
InChIKeyYEEVGINQUXEDLD-LBPRGKRZSA-N
XLogP3.05
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile
CID 94814051
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 83619748
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
4-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 60972524
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
4-(6-methylpyridazin-3-yl)oxybenzonitrile
CID 176899831
4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile
CID 104652084
4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 81346146
4-[tris(2-methylpropyl)silyloxy]benzonitrile
CID 532691

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile (CID 124621750) is 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile is C[C@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1nnnn1C.
What is the InChIKey of 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile?
The InChIKey is YEEVGINQUXEDLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N6O/c1-12(17-20-21-22-23(17)2)19-14-5-9-16(10-6-14)24-15-7-3-13(11-18)4-8-15/h3-10,12,19H,1-2H3/t12-/m0/s1.
What are the key properties of 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile?
4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile has a molecular weight of 320.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile is sourced from PubChem (CID 124621750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).